CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI615597 (108801)

Formula C₇H₇Cl

MW 126.59

InChIKey KCXMKQUNVWSEMD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 2.4254

PSA 0

MR 36.204

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.58679

PM7_Total_Energy_ev -1221.11365

PM7_Electronic_Energy_ev -5327.42165

PM7_Dipole_Debye 2.21283

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.885

PM7_LUMO_Energy_ev -0.299

PM7_COSMO_Area_square_ang 158.21

PM7_COSMO_Volue_cubic_ang 154.51

PM7_Electron_Affinity_ev 0.299

PM7_Ionization_Energy_ev 9.885

PM7_Energy_Gap_ev 9.586

PM7_Global_Hardness_ev 4.793

PM7_Global_Softness_ev 0.2086375964948884

PM7_Chemical_Potential_ev -5.092

PM7_Electronigativity_ev 5.092

PM7_Back_Donation_Energy_ev -1.19825

PM7_Electrophilicity_ev 2.70482620488212

OPENEYE_Name chloromethylbenzene

SMILES c1ccc(cc1)CCl

Canonical_SMILES ClCc1ccccc1

InChI 1/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2

InChI_3D 1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2

AuxInfo 1/0/N:1,2,3,4,5,7,6,8/E:(2,3)(4,5)/rA:15nCCCCCCCClHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s1;s2;s3;s4;s5;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates ChEBI615597

mol2_Path /CCDB/ChEBI/Database/Compound-0000600000-0000649999/Compound-0000615500-0000615749/ChEBI615597.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000600000-0000649999/Compound-0000615500-0000615749/ChEBI615597.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000600000-0000649999/Compound-0000615500-0000615749/ChEBI615597.sdf

Formula	C₇H₇Cl
MW	126.59
InChIKey	KCXMKQUNVWSEMD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	2.4254
PSA	0
MR	36.204
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.58679
PM7_Total_Energy_ev	-1221.11365
PM7_Electronic_Energy_ev	-5327.42165
PM7_Dipole_Debye	2.21283
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.885
PM7_LUMO_Energy_ev	-0.299
PM7_COSMO_Area_square_ang	158.21
PM7_COSMO_Volue_cubic_ang	154.51
PM7_Electron_Affinity_ev	0.299
PM7_Ionization_Energy_ev	9.885
PM7_Energy_Gap_ev	9.586
PM7_Global_Hardness_ev	4.793
PM7_Global_Softness_ev	0.2086375964948884
PM7_Chemical_Potential_ev	-5.092
PM7_Electronigativity_ev	5.092
PM7_Back_Donation_Energy_ev	-1.19825
PM7_Electrophilicity_ev	2.70482620488212
OPENEYE_Name	chloromethylbenzene
SMILES	c1ccc(cc1)CCl
Canonical_SMILES	ClCc1ccccc1
InChI	1/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2
InChI_3D	1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2
AuxInfo	1/0/N:1,2,3,4,5,7,6,8/E:(2,3)(4,5)/rA:15nCCCCCCCClHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s1;s2;s3;s4;s5;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	ChEBI615597
mol2_Path	/CCDB/ChEBI/Database/Compound-0000600000-0000649999/Compound-0000615500-0000615749/ChEBI615597.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000600000-0000649999/Compound-0000615500-0000615749/ChEBI615597.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000600000-0000649999/Compound-0000615500-0000615749/ChEBI615597.sdf